3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile

C8H13N3O — CID 2345031

IUPAC3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile
SMILESCN1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C8H13N3O/c1-10-4-6-11(7-5-10)8(12)2-3-9/h2,4-7H2,1H3
InChIKeyDJWSZBRFBMIGIW-UHFFFAOYSA-N
MW167.21 g/mol
LogP-0.33
Rot. Bonds1

About 3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile

3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile (PubChem CID 2345031) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile
PubChem CID2345031
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile
SMILESCN1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C8H13N3O/c1-10-4-6-11(7-5-10)8(12)2-3-9/h2,4-7H2,1H3
InChIKeyDJWSZBRFBMIGIW-UHFFFAOYSA-N
XLogP-0.33
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile (CID 2345031) is 3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile is CN1CCN(C(=O)CC#N)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile?
The InChIKey is DJWSZBRFBMIGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-10-4-6-11(7-5-10)8(12)2-3-9/h2,4-7H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile?
3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile has a molecular weight of 167.21 g/mol, XLogP of -0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 2345031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).